Atomic scale modelling and materials

  1. 2016
  2. Published

    A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes. / Loftager, Simon; García Lastra, Juan Maria; Vegge, Tejs.

    In: Journal of Physical Chemistry C, Vol. 120, No. 33, 2016, p. 18355-18364.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  3. Published

    All-solid-state lithium-sulfur battery based on a nanoconfined LiBH4 electrolyte. / Das, Supti; Ngene, Peter; Norby, Poul; Vegge, Tejs; De Jongh, Petra E.; Blanchard, Didier.

    In: Journal of the Electrochemical Society, Vol. 163, No. 9, 2016, p. A2029-A2034.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  4. Published

    An Electrochemical Impedance Spectroscopy Study on the Effects of the Surface- and Solution-Based Mechanisms in Li-O2Cells. / Knudsen, Kristian Bastholm; Vegge, Tejs; McCloskey, Bryan D.; Hjelm, Johan.

    In: Journal of the Electrochemical Society, Vol. 163, No. 9, 2016, p. A2065-A2071.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  5. Published

    An Electrochemical Impedance Study of the Capacity Limitations in Na–O2 Cells. / Knudsen, Kristian Bastholm; Nichols, Jessica E. ; Vegge, Tejs; Luntz, Alan C.; McCloskey, Bryan D. ; Hjelm, Johan.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 120, No. 20, 2016, p. 10799–10805.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  6. Accepted/In press

    Beyond the top of the volcano? - A unified approach to electrocatalytic oxygen reduction and oxygen evolution. / Busch, Michael; Halck, Niels Bendtsen; Kramm, Ulrike I.; Siahrostami, Samira; Krtil, Petr; Rossmeisl, Jan.

    In: Nano Energy, 2016.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  7. Published

    Capturing metal-support interactions in situ during the reduction of a Re promoted Co/γ-Al2O3 catalyst. / Tsakoumis, N. E.; Johnsen, Rune E.; van Beek, W.; Rønning, M.; Rytter, E.; . Holmen, A.

    In: Chemical Communications, Vol. 52, No. 15, 2016, p. 3239-3242.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  8. Published

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, Vol. 665, 2016, p. 165–172.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  9. Published

    Complex hydrides as room-temperature solid electrolytes for rechargeable batteries. / Jongh, P. E. de ; Blanchard, D.; Matsuo, M.; Udovic, T. J. ; Orimo, S.

    In: Applied Physics A, Vol. 122, No. 3, 251, 2016.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  10. Published

    Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics. / de Oteyza, Dimas G.; García Lastra, Juan Maria; Toma, Francesca M.; Borghetti, Patrizia; Floreano, Luca; Verdini, Alberto; Cossaro, Albano; Pho, Toan V.; Wudl, Fred; Ortega, J. Enrique.

    In: Journal of Physical Chemistry Letters, Vol. 7, No. 1, 2016, p. 90-95.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  11. E-pub ahead of print
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